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Searched refs:MOL (Results 1 – 25 of 932) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/
H A Dh2po4.psf14 8 MOL 2 WAT O OW -0.84760 16.00000 0
15 9 MOL 2 WAT H1 HW 0.42380 1.00800 0
16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0
17 11 MOL 3 WAT O OW -0.84760 16.00000 0
18 12 MOL 3 WAT H1 HW 0.42380 1.00800 0
19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0
20 14 MOL 4 WAT O OW -0.84760 16.00000 0
21 15 MOL 4 WAT H1 HW 0.42380 1.00800 0
22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0
23 17 MOL 5 WAT O OW -0.84760 16.00000 0
[all …]
H A Dcycbut.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 c3 -0.17337 12.01000 0
8 2 MOL01 1 MOL H4 hc 0.06215 1.00800 0
9 3 MOL01 1 MOL H5 hc 0.06215 1.00800 0
10 4 MOL01 1 MOL H6 hc 0.06215 1.00800 0
11 5 MOL01 1 MOL C2 cc -0.01306 12.01000 0
12 6 MOL01 1 MOL C3 cc -0.01306 12.01000 0
13 7 MOL01 1 MOL C8 c3 -0.17337 12.01000 0
14 8 MOL01 1 MOL H1 hc 0.06215 1.00800 0
15 9 MOL01 1 MOL H2 hc 0.06215 1.00800 0
[all …]
H A Dcyhex.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL O1 o -0.54137 16.00000 0
8 2 MOL01 1 MOL C2 c 0.45857 12.01000 0
9 3 MOL01 1 MOL C1 c31 0.00588 12.01000 0
10 4 MOL01 1 MOL H9 hc1 0.01000 1.00800 0
11 5 MOL01 1 MOL H10 hc1 0.01000 1.00800 0
12 6 MOL01 1 MOL C6 c32 0.01298 12.01000 0
13 7 MOL01 1 MOL H7 hc2 0.00415 1.00800 0
14 8 MOL01 1 MOL H8 hc2 0.00415 1.00800 0
15 9 MOL01 1 MOL C5 c33 -0.00517 12.01000 0
[all …]
H A Dcubane.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 cy -0.046700 12.010 0
8 2 MOL01 1 MOL H8 hc 0.046700 1.008 0
9 3 MOL01 1 MOL C2 cy -0.046700 12.010 0
10 4 MOL01 1 MOL H6 hc 0.046700 1.008 0
11 5 MOL01 1 MOL C3 cy -0.046700 12.010 0
12 6 MOL01 1 MOL H1 hc 0.046700 1.008 0
13 7 MOL01 1 MOL C4 cy -0.046700 12.010 0
14 8 MOL01 1 MOL H2 hc 0.046700 1.008 0
15 9 MOL01 1 MOL C5 cy -0.046700 12.010 0
[all …]
H A Dpentadiene.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 c2 -0.23818 12.01000 0
8 2 MOL01 1 MOL H2 ha1 0.13221 1.00800 0
9 3 MOL01 1 MOL C2 c3 0.08869 12.01000 0
10 4 MOL01 1 MOL H5 hc 0.05151 1.00800 0
11 5 MOL01 1 MOL H6 hc 0.05151 1.00800 0
12 6 MOL01 1 MOL C3 c2 -0.23818 12.01000 0
13 7 MOL01 1 MOL H1 ha1 0.13221 1.00800 0
14 8 MOL01 1 MOL C4 ce -0.12914 12.01000 0
15 9 MOL01 1 MOL H4 ha2 0.13926 1.00800 0
[all …]
H A Dmol.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 C 1.00000 12.01000 0
8 2 MOL01 1 MOL O2 O -1.00000 16.00000 0
9 3 MOL01 1 MOL H3 CT 1.00000 12.01000 0
10 4 MOL01 1 MOL N4 N -3.00000 14.01000 0
11 5 MOL01 1 MOL H5 H 1.00000 1.00800 0
12 6 MOL01 1 MOL H6 H 1.00000 1.00800 0
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/
H A Dh2po4.psf14 8 MOL 2 WAT O OW -0.84760 16.00000 0
15 9 MOL 2 WAT H1 HW 0.42380 1.00800 0
16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0
17 11 MOL 3 WAT O OW -0.84760 16.00000 0
18 12 MOL 3 WAT H1 HW 0.42380 1.00800 0
19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0
20 14 MOL 4 WAT O OW -0.84760 16.00000 0
21 15 MOL 4 WAT H1 HW 0.42380 1.00800 0
22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0
23 17 MOL 5 WAT O OW -0.84760 16.00000 0
[all …]
H A Dcycbut.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 c3 -0.17337 12.01000 0
8 2 MOL01 1 MOL H4 hc 0.06215 1.00800 0
9 3 MOL01 1 MOL H5 hc 0.06215 1.00800 0
10 4 MOL01 1 MOL H6 hc 0.06215 1.00800 0
11 5 MOL01 1 MOL C2 cc -0.01306 12.01000 0
12 6 MOL01 1 MOL C3 cc -0.01306 12.01000 0
13 7 MOL01 1 MOL C8 c3 -0.17337 12.01000 0
14 8 MOL01 1 MOL H1 hc 0.06215 1.00800 0
15 9 MOL01 1 MOL H2 hc 0.06215 1.00800 0
[all …]
H A Dcyhex.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL O1 o -0.54137 16.00000 0
8 2 MOL01 1 MOL C2 c 0.45857 12.01000 0
9 3 MOL01 1 MOL C1 c31 0.00588 12.01000 0
10 4 MOL01 1 MOL H9 hc1 0.01000 1.00800 0
11 5 MOL01 1 MOL H10 hc1 0.01000 1.00800 0
12 6 MOL01 1 MOL C6 c32 0.01298 12.01000 0
13 7 MOL01 1 MOL H7 hc2 0.00415 1.00800 0
14 8 MOL01 1 MOL H8 hc2 0.00415 1.00800 0
15 9 MOL01 1 MOL C5 c33 -0.00517 12.01000 0
[all …]
H A Dcubane.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 cy -0.046700 12.010 0
8 2 MOL01 1 MOL H8 hc 0.046700 1.008 0
9 3 MOL01 1 MOL C2 cy -0.046700 12.010 0
10 4 MOL01 1 MOL H6 hc 0.046700 1.008 0
11 5 MOL01 1 MOL C3 cy -0.046700 12.010 0
12 6 MOL01 1 MOL H1 hc 0.046700 1.008 0
13 7 MOL01 1 MOL C4 cy -0.046700 12.010 0
14 8 MOL01 1 MOL H2 hc 0.046700 1.008 0
15 9 MOL01 1 MOL C5 cy -0.046700 12.010 0
[all …]
H A Dpentadiene.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 c2 -0.23818 12.01000 0
8 2 MOL01 1 MOL H2 ha1 0.13221 1.00800 0
9 3 MOL01 1 MOL C2 c3 0.08869 12.01000 0
10 4 MOL01 1 MOL H5 hc 0.05151 1.00800 0
11 5 MOL01 1 MOL H6 hc 0.05151 1.00800 0
12 6 MOL01 1 MOL C3 c2 -0.23818 12.01000 0
13 7 MOL01 1 MOL H1 ha1 0.13221 1.00800 0
14 8 MOL01 1 MOL C4 ce -0.12914 12.01000 0
15 9 MOL01 1 MOL H4 ha2 0.13926 1.00800 0
[all …]
H A Dmol.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL C1 C 1.00000 12.01000 0
8 2 MOL01 1 MOL O2 O -1.00000 16.00000 0
9 3 MOL01 1 MOL H3 CT 1.00000 12.01000 0
10 4 MOL01 1 MOL N4 N -3.00000 14.01000 0
11 5 MOL01 1 MOL H5 H 1.00000 1.00800 0
12 6 MOL01 1 MOL H6 H 1.00000 1.00800 0
/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/
H A Dnylon-class1.car5 C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220
6 C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200
7 C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200
8 C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200
9 C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200
10 C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020
11 N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500
12 C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380
13 O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380
14 C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200
[all …]
H A Dnylon-class1.mdf37 MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
38 MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
39 MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
40 MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
41 MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
42 MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
43 MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
44 MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
45 MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
46 MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
[all …]
/dports/science/luscus/luscus_0.8.6/
H A Dgv_functions.h60 int find_bond(MOL*, int, int);
216 MOL load_fragment(int);
265 void deallocate_data(MOL*);
266 void deallocate_atoms(MOL*);
267 void deallocate_bonds(MOL*);
269 void deallocate_geoms(MOL*);
270 void deallocate_grids(MOL*);
276 void deallocate_cells(MOL*);
279 MOL *new_mol(int);
290 void allocate_textbox(MOL*);
[all …]
/dports/textproc/lasem/lasem-0.5.1/itex2mml/
H A Ditex2MML.l149 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;}
160 "*" {yylval=itex2MML_copy_string(yytext); return MOL;}
163 "'" {yylval=itex2MML_copy_string("′"); return MOL;}
164 "''" {yylval=itex2MML_copy_string("″"); return MOL;}
165 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;}
166 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;}
652 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;}
662 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;}
666 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;}
681 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;}
[all …]
/dports/editors/calligra/calligra-3.2.1/plugins/formulashape/3rdparty/itexToMML/
H A Ditex2MML.l150 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;}
161 "*" {yylval=itex2MML_copy_string(yytext); return MOL;}
164 "'" {yylval=itex2MML_copy_string("′"); return MOL;}
165 "''" {yylval=itex2MML_copy_string("″"); return MOL;}
166 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;}
167 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;}
653 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;}
663 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;}
667 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;}
682 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;}
[all …]
/dports/editors/abiword/abiword-3.0.5/plugins/mathview/itex2mml/
H A Ditex2MML.l150 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;}
161 "*" {yylval=itex2MML_copy_string(yytext); return MOL;}
164 "'" {yylval=itex2MML_copy_string("′"); return MOL;}
165 "''" {yylval=itex2MML_copy_string("″"); return MOL;}
166 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;}
167 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;}
653 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;}
663 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;}
667 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;}
682 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;}
[all …]
/dports/math/giacxcas/giac-1.6.0/src/
H A Ditex2MML.l161 "\\#" {yylval=itex2MML_copy_string("#"); return MOL;}
172 "*" {yylval=itex2MML_copy_string(yytext); return MOL;}
176 "''" {yylval=itex2MML_copy_string("″"); return MOL;}
177 "'''" {yylval=itex2MML_copy_string("‴"); return MOL;}
178 "''''" {yylval=itex2MML_copy_string("⁗"); return MOL;}
668 "\\Vbar" {yylval=itex2MML_copy_string("⫫"); return MOL;}
678 "\\lll" {yylval=itex2MML_copy_string("⋘"); return MOL;}
682 "\\nabla" {yylval=itex2MML_copy_string("∇"); return MOL;}
697 "\\neg" {yylval=itex2MML_copy_string("¬"); return MOL;}
700 "\\ne" {yylval=itex2MML_copy_string("≠"); return MOL;}
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/
H A Dh2o.aux36 HEAT_OF_FORM_UPDATED:KCAL/MOL=+0.000000D+00
37 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.000000D+00
42 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.573467D+02
43 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.198693D+02
48 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.576380D+02
49 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.957539D+01
54 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.577522D+02
55 GRADIENT_UPDATED:KCAL/MOL/ANG=+0.340820D+01
60 HEAT_OF_FORM_UPDATED:KCAL/MOL=-0.577603D+02
95 HEAT_OF_FORMATION:KCAL/MOL=-0.577990D+02
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/SE/sample_psf/
H A Dzwitt.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL N1 n4 -0.353000 14.010 0
8 2 MOL01 1 MOL H1 hn1 0.283000 1.008 0
9 3 MOL01 1 MOL H2 hn1 0.283000 1.008 0
10 4 MOL01 1 MOL H3 hn1 0.283000 1.008 0
11 5 MOL01 1 MOL C1 c 0.801000 12.010 0
12 6 MOL01 1 MOL N2 n2 -1.024000 14.010 0
13 7 MOL01 1 MOL H4 hn2 0.408000 1.008 0
14 8 MOL01 1 MOL O1 o -0.681000 16.000 0
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/SE/sample_psf/
H A Dzwitt.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL N1 n4 -0.353000 14.010 0
8 2 MOL01 1 MOL H1 hn1 0.283000 1.008 0
9 3 MOL01 1 MOL H2 hn1 0.283000 1.008 0
10 4 MOL01 1 MOL H3 hn1 0.283000 1.008 0
11 5 MOL01 1 MOL C1 c 0.801000 12.010 0
12 6 MOL01 1 MOL N2 n2 -1.024000 14.010 0
13 7 MOL01 1 MOL H4 hn2 0.408000 1.008 0
14 8 MOL01 1 MOL O1 o -0.681000 16.000 0
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/multi_frag_psf/
H A Dmeoh.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL HC1 H14 0.037200 1.008 0
8 2 MOL01 1 MOL C1 CT6 0.116600 12.010 0
9 3 MOL01 1 MOL HC2 H14 0.037200 1.008 0
10 4 MOL01 1 MOL HC3 H14 0.037200 1.008 0
11 5 MOL01 1 MOL O1 OH -0.649700 16.000 0
12 6 MOL01 1 MOL HO1 HO 0.421500 1.008 0
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/multi_frag_psf/
H A Dmeoh.psf4 Conversion from AMBER PARMTOP ::MOL
7 1 MOL01 1 MOL HC1 H14 0.037200 1.008 0
8 2 MOL01 1 MOL C1 CT6 0.116600 12.010 0
9 3 MOL01 1 MOL HC2 H14 0.037200 1.008 0
10 4 MOL01 1 MOL HC3 H14 0.037200 1.008 0
11 5 MOL01 1 MOL O1 OH -0.649700 16.000 0
12 6 MOL01 1 MOL HO1 HO 0.421500 1.008 0
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-nmr-6/
H A Dw2.psf7 1 MOL1 1 MOL O O -99.000000 15.999 0
8 2 MOL1 1 MOL H H -99.000000 1.008 0
9 3 MOL1 1 MOL H H -99.000000 1.008 0
10 4 MOL1 2 MOL O O -99.000000 15.999 0
11 5 MOL1 2 MOL H H -99.000000 1.008 0
12 6 MOL1 2 MOL H H -99.000000 1.008 0

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